ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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FluxDensityProfile.hpp
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1/*
2 * Copyright (C) 2010-2022 The ESPResSo project
3 *
4 * This file is part of ESPResSo.
5 *
6 * ESPResSo is free software: you can redistribute it and/or modify
7 * it under the terms of the GNU General Public License as published by
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13 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14 * GNU General Public License for more details.
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18 */
19#ifndef OBSERVABLES_FLUXDENSITYPROFILE_HPP
20#define OBSERVABLES_FLUXDENSITYPROFILE_HPP
21
22#include "BoxGeometry.hpp"
23#include "Particle.hpp"
25#include "system/System.hpp"
26#include "utils_histogram.hpp"
27
28#include <utils/Histogram.hpp>
29
30#include <cstddef>
31#include <utility>
32#include <vector>
33
34namespace Observables {
36public:
38 std::vector<std::size_t> shape() const override {
39 auto const b = n_bins();
40 return {b[0], b[1], b[2], 3};
41 }
42
43 std::vector<double>
44 evaluate(boost::mpi::communicator const &comm,
45 ParticleReferenceRange const &local_particles,
46 const ParticleObservables::traits<Particle> &traits) const override {
47 using pos_type = decltype(traits.position(std::declval<Particle>()));
48 using vel_type = decltype(traits.velocity(std::declval<Particle>()));
49 auto const &box_geo = *System::get_system().box_geo;
50
51 std::vector<pos_type> local_folded_positions{};
52 std::vector<vel_type> local_velocities{};
53 local_folded_positions.reserve(local_particles.size());
54 local_velocities.reserve(local_particles.size());
55
56 for (auto const &p : local_particles) {
57 local_folded_positions.emplace_back(
58 box_geo.folded_position(traits.position(p)));
59 local_velocities.emplace_back(traits.velocity(p));
60 }
61
62 auto const [global_folded_positions, global_velocities] =
63 detail::gather(comm, local_folded_positions, local_velocities);
64
65 if (comm.rank() != 0) {
66 return {};
67 }
68
70 detail::accumulate(histogram, global_folded_positions, global_velocities);
71 histogram.normalize();
72 return histogram.get_histogram();
73 }
74};
75
76} // Namespace Observables
77
78#endif
std::vector< std::size_t > shape() const override
std::vector< double > evaluate(boost::mpi::communicator const &comm, ParticleReferenceRange const &local_particles, const ParticleObservables::traits< Particle > &traits) const override
PidProfileObservable(std::vector< int > const &ids, int n_x_bins, int n_y_bins, int n_z_bins, double min_x, double max_x, double min_y, double max_y, double min_z, double max_z)
std::shared_ptr< BoxGeometry > box_geo
Histogram in Cartesian coordinates.
Definition Histogram.hpp:47
virtual void normalize()
Normalize histogram.
std::vector< T > get_histogram() const
Get the histogram data.
Definition Histogram.hpp:73
std::vector< std::reference_wrapper< Particle const > > ParticleReferenceRange
System & get_system()